diethyl (3S,5R)-3-methoxy-1-methylsulfonyl-3,5-diphenylpyrrolidine-2,2-dicarboxylate

C24H29NO7S — CID 134958013

IUPACdiethyl (3S,5R)-3-methoxy-1-methylsulfonyl-3,5-diphenylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N(S(C)(=O)=O)[C@@H](c2ccccc2)C[C@]1(OC)c1ccccc1
InChIInChI=1S/C24H29NO7S/c1-5-31-21(26)24(22(27)32-6-2)23(30-3,19-15-11-8-12-16-19)17-20(25(24)33(4,28)29)18-13-9-7-10-14-18/h7-16,20H,5-6,17H2,1-4H3/t20-,23+/m1/s1
InChIKeySYIVPZQNWVLRKK-OFNKIYASSA-N
MW475.56 g/mol
LogP2.80
Rot. Bonds8

About diethyl (3S,5R)-3-methoxy-1-methylsulfonyl-3,5-diphenylpyrrolidine-2,2-dicarboxylate

diethyl (3S,5R)-3-methoxy-1-methylsulfonyl-3,5-diphenylpyrrolidine-2,2-dicarboxylate (PubChem CID 134958013) has the molecular formula C24H29NO7S and a molecular weight of 475.56 g/mol. Its IUPAC name is diethyl (3S,5R)-3-methoxy-1-methylsulfonyl-3,5-diphenylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,5R)-3-methoxy-1-methylsulfonyl-3,5-diphenylpyrrolidine-2,2-dicarboxylate
PubChem CID134958013
Molecular FormulaC24H29NO7S
Molecular Weight475.56 g/mol
Exact Mass475.17
IUPAC Namediethyl (3S,5R)-3-methoxy-1-methylsulfonyl-3,5-diphenylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N(S(C)(=O)=O)[C@@H](c2ccccc2)C[C@]1(OC)c1ccccc1
InChIInChI=1S/C24H29NO7S/c1-5-31-21(26)24(22(27)32-6-2)23(30-3,19-15-11-8-12-16-19)17-20(25(24)33(4,28)29)18-13-9-7-10-14-18/h7-16,20H,5-6,17H2,1-4H3/t20-,23+/m1/s1
InChIKeySYIVPZQNWVLRKK-OFNKIYASSA-N
XLogP2.80
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3S,5R)-3-methoxy-1-methylsulfonyl-3,5-diphenylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3S,5R)-3-methoxy-1-methylsulfonyl-3,5-diphenylpyrrolidine-2,2-dicarboxylate (CID 134958013) is diethyl (3S,5R)-3-methoxy-1-methylsulfonyl-3,5-diphenylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3S,5R)-3-methoxy-1-methylsulfonyl-3,5-diphenylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3S,5R)-3-methoxy-1-methylsulfonyl-3,5-diphenylpyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N(S(C)(=O)=O)[C@@H](c2ccccc2)C[C@]1(OC)c1ccccc1.
What is the InChIKey of diethyl (3S,5R)-3-methoxy-1-methylsulfonyl-3,5-diphenylpyrrolidine-2,2-dicarboxylate?
The InChIKey is SYIVPZQNWVLRKK-OFNKIYASSA-N. The full InChI is InChI=1S/C24H29NO7S/c1-5-31-21(26)24(22(27)32-6-2)23(30-3,19-15-11-8-12-16-19)17-20(25(24)33(4,28)29)18-13-9-7-10-14-18/h7-16,20H,5-6,17H2,1-4H3/t20-,23+/m1/s1.
What are the key properties of diethyl (3S,5R)-3-methoxy-1-methylsulfonyl-3,5-diphenylpyrrolidine-2,2-dicarboxylate?
diethyl (3S,5R)-3-methoxy-1-methylsulfonyl-3,5-diphenylpyrrolidine-2,2-dicarboxylate has a molecular weight of 475.56 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,5R)-3-methoxy-1-methylsulfonyl-3,5-diphenylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 134958013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).